From nobody Tue Nov 15 03:06:52 2022 X-Original-To: dev-commits-ports-all@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id 4NBB0r6G2Yz4d8W4; Tue, 15 Nov 2022 03:06:52 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4NBB0r5lQfz4Jdt; Tue, 15 Nov 2022 03:06:52 +0000 (UTC) (envelope-from git@FreeBSD.org) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1668481612; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=YGIbaBkp/JyAv5tdV25BLAgmVQPlN5tY33n//kXIUyg=; b=ItJGuCRUpE/JQcge3NYKXzydmOarW8nr0rC2eGGa3s5UrWj1Q1iS5+jiSJf8e/Eomy1C3W whsDlRmPg/J0bIdQdUaLSvIxVu9a8wzT43t24D4SxMi2Bc6jDWNz1RKVy8Zi7QuBc/LbvC pAhCPt9qWo1eHetruORAxhAQ5m7/Z4t1extBsIT1DsHhcloj6bm/OiuJMSh/7iWD80v26N BFbJqourhi7epj0Tw8GTGQN84cewadyRQYq9iP3nCe+H7P3zOCs6IoN21Wld0eiaQYYWel K/Y3LRLewwhG2l2aSjvSaGeWdjY0+WbXAzlvZZHeZnMH8XFtCatkIsz0yDMdnA== ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1668481612; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=YGIbaBkp/JyAv5tdV25BLAgmVQPlN5tY33n//kXIUyg=; b=xUwHgy4Fy7iVh3e9pPfcvALjns9OdPclgUx+KeOK5SLkir/EH7Moy7V/dV7PBTTg19ofh0 JRwu+D7zZYvCdvq6KRy4D1Vf1l1GIMkj3Ut4rjnNNBiu9+RtGzC5styM88YxvVtfyFxlV4 9aSE2UffJDdgenlmn9uaLMBg9jSTjUzo82yh+8yVY/OqSfZKzLAh9yrJl8D9ZIxOtqKBO4 wFqFL94LZy1aWx2ZV5AKsCtsAbflOKp1hPNhq340UyVfoW29PyGMqMMp7Stl1wkWhYK8jg LM2SZY5xG2k4yA/yOc2QX4IFnRMpBU57vsdeZOFxGEq05tORwnFTktkzumezNw== ARC-Authentication-Results: i=1; mx1.freebsd.org; none ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1668481612; a=rsa-sha256; cv=none; b=ozlPXyNPXXIgtFqzrMVjmK448cFxHHBfD1YDTSl3bBF5F9c3lay82faD/wGNYs5y5tXgdb M20/g2J7BeC9u1077lBAMIDSYO4tvgOE2f1L/Yk6hm+ZzIKRyCob3emgkug2XJOMN2+SQf yI7kXsLyyO2wml/4d2rz46J6c3D7ruHioBM2ejI30zCARMN4LytVtSuWhxreBxZtSVi2i1 BLzNV6HmdqPxJI05CmKapiIOOeSoO3SwJOfR3W2gJY86Dm9bwIO8vtIQwoL4S6DH7TVweW eG4HjqIRGKD1edh4Xuvc466m3b9FHqY+aa6t8cEma6S5zX2+7nROt9j7UNtDGQ== Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 4NBB0r4TVRz164n; Tue, 15 Nov 2022 03:06:52 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 2AF36qxH078378; Tue, 15 Nov 2022 03:06:52 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 2AF36qRn078377; Tue, 15 Nov 2022 03:06:52 GMT (envelope-from git) Date: Tue, 15 Nov 2022 03:06:52 GMT Message-Id: <202211150306.2AF36qRn078377@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: cd3d8ed6d301 - main - science/py-mrchem: New port: MultiResolution Chemistry List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: cd3d8ed6d30130940e7c3b36210e791d49310e36 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=cd3d8ed6d30130940e7c3b36210e791d49310e36 commit cd3d8ed6d30130940e7c3b36210e791d49310e36 Author: Yuri Victorovich AuthorDate: 2022-11-15 02:03:12 +0000 Commit: Yuri Victorovich CommitDate: 2022-11-15 03:06:48 +0000 science/py-mrchem: New port: MultiResolution Chemistry --- science/Makefile | 1 + science/py-mrchem/Makefile | 38 ++++++++++++++++++++++++++++ science/py-mrchem/distinfo | 3 +++ science/py-mrchem/files/patch-CMakeLists.txt | 18 +++++++++++++ science/py-mrchem/pkg-descr | 6 +++++ science/py-mrchem/pkg-plist | 34 +++++++++++++++++++++++++ 6 files changed, 100 insertions(+) diff --git a/science/Makefile b/science/Makefile index c678e890407a..e83a8b47770c 100644 --- a/science/Makefile +++ b/science/Makefile @@ -341,6 +341,7 @@ SUBDIR += py-mmtf-python SUBDIR += py-molmod SUBDIR += py-moltemplate + SUBDIR += py-mrchem SUBDIR += py-netCDF4 SUBDIR += py-netcdf-flattener SUBDIR += py-nibabel diff --git a/science/py-mrchem/Makefile b/science/py-mrchem/Makefile new file mode 100644 index 000000000000..5520349d83da --- /dev/null +++ b/science/py-mrchem/Makefile @@ -0,0 +1,38 @@ +PORTNAME= mrchem +DISTVERSIONPREFIX= v +DISTVERSION= 1.1.0.20221026 +CATEGORIES= science python # chemistry +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= MultiResolution Chemistry +WWW= https://github.com/MRChemSoft/mrchem + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/../LICENSE + +RUN_DEPENDS= mrchem>0:science/mrchem + +USES= cmake python shebangfix +USE_PYTHON= concurrent flavors + +USE_GITHUB= yes +GH_ACCOUNT= MRChemSoft +GH_TAGNAME= 40042fd7 + +SHEBANG_FILES= mrchem.in ../tests/*/test + +WRKSRC_SUBDIR= python + +NO_ARCH= yes + +CMAKE_ARGS= -DPython3_EXECUTABLE=${PYTHON_CMD} \ + -DCMAKE_INSTALL_BINDIR=bin \ + -DPYMOD_INSTALL_LIBDIR=${PYTHON_SITELIBDIR:S;${PREFIX}/lib/;;} + +post-install: + @${RMDIR} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/mrchem/input_parser/docs + +# tests should be run in science/mrchem + +.include diff --git a/science/py-mrchem/distinfo b/science/py-mrchem/distinfo new file mode 100644 index 000000000000..3a6d681c32ed --- /dev/null +++ b/science/py-mrchem/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1668465270 +SHA256 (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 8d6d9b50476b44f338b2fd5120113c68181f57949c1d75bfdd151de4802d62a6 +SIZE (MRChemSoft-mrchem-v1.1.0.20221026-40042fd7_GH0.tar.gz) = 4232434 diff --git a/science/py-mrchem/files/patch-CMakeLists.txt b/science/py-mrchem/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..21ac90c28839 --- /dev/null +++ b/science/py-mrchem/files/patch-CMakeLists.txt @@ -0,0 +1,18 @@ +--- CMakeLists.txt.orig 2022-11-14 23:38:18 UTC ++++ CMakeLists.txt +@@ -1,3 +1,6 @@ ++cmake_minimum_required(VERSION 3.14 FATAL_ERROR) ++project(MRChem LANGUAGES CXX) ++ + find_package(Python3 COMPONENTS Interpreter REQUIRED) + + if("${Python3_VERSION_MAJOR}.${Python3_VERSION_MINOR}" VERSION_LESS 3.6) +@@ -40,7 +43,7 @@ add_custom_target(mrchem-python + COMMENT + "Copy ${CMAKE_CURRENT_LIST_DIR}/mrchem to ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}" + ) +-add_dependencies(mrchem.x mrchem-python) ++#add_dependencies(mrchem-python) + + # configure config.py.in + configure_file( diff --git a/science/py-mrchem/pkg-descr b/science/py-mrchem/pkg-descr new file mode 100644 index 000000000000..5ff3580ec468 --- /dev/null +++ b/science/py-mrchem/pkg-descr @@ -0,0 +1,6 @@ +MRChem is a numerical real-space code for molecular electronic structure +calculations within the self-consistent field (SCF) approximations of quantum +chemistry (Hartree-Fock and Density Functional Theory). + +The code is being developed at the Hylleraas Centre for Quantum Molecular +Sciences at UiT - The Arctic University of Norway. diff --git a/science/py-mrchem/pkg-plist b/science/py-mrchem/pkg-plist new file mode 100644 index 000000000000..1a5af8c33004 --- /dev/null +++ b/science/py-mrchem/pkg-plist @@ -0,0 +1,34 @@ +bin/mrchem +%%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py +%%PYTHON_SITELIBDIR%%/mrchem/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/api.py +%%PYTHON_SITELIBDIR%%/mrchem/cli.py +%%PYTHON_SITELIBDIR%%/mrchem/config.py +%%PYTHON_SITELIBDIR%%/mrchem/helpers.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py +%%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py +%%PYTHON_SITELIBDIR%%/mrchem/periodictable.py +%%PYTHON_SITELIBDIR%%/mrchem/physical_constants.py +%%PYTHON_SITELIBDIR%%/mrchem/update_input_parser.py +%%PYTHON_SITELIBDIR%%/mrchem/validators.py